Structure of PDB 6ug0 Chain C Binding Site BS06

Receptor Information
>6ug0 Chain C (length=476) Species: 354 (Azotobacter vinelandii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SREEVESLIQEVLEVYPEKARKDRNKHLAVNDPAVTQSKKCIISNKKSQP
GLMTIRGCAYAGSKGVVWGPIKDMIHISHGPVGCGQYSRAGRRNYYIGTT
GVNAFVTMNFTSDFQEKDIVFGGDKKLAKLIDEVETLFPLNKGISVQSEC
PIGLIGDDIESVSKVKGAELSKTIVPVRCEGFRGVSQSLGHHIANDAVRD
WVLGKRDEDTTFASTPYDVAIIGDYNIGGDAWSSRILLEEMGLRCVAQWS
GDGSISEIELTPKVKLNLVHCYRSMNYISRHMEEKYGIPWMEYNFFGPTK
TIESLRAIAAKFDESIQKKCEEVIAKYKPEWEAVVAKYRPRLEGKRVMLY
IGGLRPRHVIGAYEDLGMEVVGTGYEFAHNDDYDRTMKEMGDSTLLYDDV
TGYEFEEFVKRIKPDLIGSGIKEKFIFQKMGIPFREMHSWDYSGPYHGFD
GFAIFARDMDMTLNNPCWKKLQAPWE
Ligand information
Ligand ID1CL
InChIInChI=1S/8Fe.7S
InChIKeyJKVMXLBGZBULKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58
CACTVS 3.370[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7
FormulaFe8 S7
NameFE(8)-S(7) CLUSTER, OXIDIZED
ChEMBL
DrugBank
ZINC
PDB chain6ug0 Chain C Residue 512 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ug0 Structural evidence for a dynamic metallocofactor during N2reduction by Mo-nitrogenase.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		C62 Y64 P85 G87 C88 Y91 C154 G185
Binding residue
(residue number reindexed from 1)		C58 Y60 P81 G83 C84 Y87 C150 G181
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C62 A65 R96 H195
Catalytic site (residue number reindexed from 1) C58 A61 R92 H191
Enzyme Commision number 1.18.6.1: nitrogenase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016163 nitrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
Biological Process
GO:0009399 nitrogen fixation
Cellular Component
GO:0016612 molybdenum-iron nitrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ug0, PDBe:6ug0, PDBj:6ug0
PDBsum6ug0
PubMed32554596
UniProtP07328|NIFD_AZOVI Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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